5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

C17H22N2O3S — CID 42958612

IUPAC5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1CC2CS(=O)(=O)CC2N1c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C17H22N2O3S/c20-17-10-13-11-23(21,22)12-16(13)19(17)15-6-4-14(5-7-15)18-8-2-1-3-9-18/h4-7,13,16H,1-3,8-12H2
InChIKeyGABOCHVIUCDURK-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.83
Rot. Bonds2

About 5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (PubChem CID 42958612) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
PubChem CID42958612
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1CC2CS(=O)(=O)CC2N1c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C17H22N2O3S/c20-17-10-13-11-23(21,22)12-16(13)19(17)15-6-4-14(5-7-15)18-8-2-1-3-9-18/h4-7,13,16H,1-3,8-12H2
InChIKeyGABOCHVIUCDURK-UHFFFAOYSA-N
XLogP1.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aS)-1-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 7290279
5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 56807255
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
(3aS,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 7952563
4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one
CID 168660723
1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
CID 512832
4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one
CID 73243791
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 42958931
6,13-bis(4-piperidin-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 12770234
(4aS,7aR)-1-cyclohexyl-4-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997495
1-(4-piperidin-1-ylphenyl)pyrrolidine-2,4-dione
CID 79516762
1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 42958604

Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The IUPAC name of 5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (CID 42958612) is 5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.
What is the SMILES notation for 5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The canonical SMILES for 5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is O=C1CC2CS(=O)(=O)CC2N1c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The InChIKey is GABOCHVIUCDURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-17-10-13-11-23(21,22)12-16(13)19(17)15-6-4-14(5-7-15)18-8-2-1-3-9-18/h4-7,13,16H,1-3,8-12H2.
What are the key properties of 5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one has a molecular weight of 334.44 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is sourced from PubChem (CID 42958612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).